1-methyl-4-(4-phenoxybutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 718829
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCCOc2ccccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-22-13-14-23(16-20(22)10-9-18(24)21-12-11-20)19(25)8-5-15-26-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,21,24)
• InChIKey: AVDMDUMGEUMQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-phenoxybutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-phenoxybutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(4-phenoxybutanoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.630186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8717824
• LogD (pH = 7.4): -0.10720339
• Log P: 0.59912217
• 摩尔折射率: 100.44 cm^3
• 极化性: 39.276962 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5